Human arachidonate 15-lipoxygenase B (ALOX15B/15-LOX-2) is a non-heme iron enzyme involved in lipid oxidation and inflammatory signaling associated with chronic inflammation, oxidative stress, and cancer progression. This project explores the structure-based optimization of nordihydroguaiaretic acid (NDGA), a known lipoxygenase inhibitor, using molecular docking and virtual screening approaches. Computational analyses were performed to evaluate how ligand optimization may improve binding stability within functionally relevant regulatory regions of ALOX15B through potential noncompetitive interactions. The study highlights the value of in silico methodologies in accelerating early-stage drug discovery while reducing the cost and time associated with experimental screening. Future work will integrate BioSolveIT tools for pharmacophore modeling, fragment-based design, and virtual screening to support the development of selective anti-inflammatory drug candidates.
Natalia intends to achieve the following milestones:
- Perform virtual screening and docking analysis of NDGA-derived compounds targeting ALOX15B
- Evaluate and prioritize candidate compounds based on predicted binding stability, residue interactions, and drug-like properties
- Optimize lead molecular structures for future pharmacophore modeling, fragment-based drug design, and translational therapeutic development